1-[1-[3-[3-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one

C34H47F3N6O4S2 — CID 25104321

IUPAC1-[1-[3-[3-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCC1CCN(C(=O)CSc2cc(-c3nn(CCCN4CCC(N5CCCC5=O)CC4)c4c3CN(S(C)(=O)=O)CC4)ccc2C(F)(F)F)CC1
InChIInChI=1S/C34H47F3N6O4S2/c1-24-8-18-40(19-9-24)32(45)23-48-30-21-25(6-7-28(30)34(35,36)37)33-27-22-41(49(2,46)47)20-12-29(27)43(38-33)15-4-13-39-16-10-26(11-17-39)42-14-3-5-31(42)44/h6-7,21,24,26H,3-5,8-20,22-23H2,1-2H3
InChIKeyQAGZDHFWBIRVRU-UHFFFAOYSA-N
MW724.92 g/mol
LogP4.71
Rot. Bonds10

About 1-[1-[3-[3-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one

1-[1-[3-[3-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 25104321) has the molecular formula C34H47F3N6O4S2 and a molecular weight of 724.92 g/mol. Its IUPAC name is 1-[1-[3-[3-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[3-[3-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID25104321
Molecular FormulaC34H47F3N6O4S2
Molecular Weight724.92 g/mol
Exact Mass724.31
IUPAC Name1-[1-[3-[3-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCC1CCN(C(=O)CSc2cc(-c3nn(CCCN4CCC(N5CCCC5=O)CC4)c4c3CN(S(C)(=O)=O)CC4)ccc2C(F)(F)F)CC1
InChIInChI=1S/C34H47F3N6O4S2/c1-24-8-18-40(19-9-24)32(45)23-48-30-21-25(6-7-28(30)34(35,36)37)33-27-22-41(49(2,46)47)20-12-29(27)43(38-33)15-4-13-39-16-10-26(11-17-39)42-14-3-5-31(42)44/h6-7,21,24,26H,3-5,8-20,22-23H2,1-2H3
InChIKeyQAGZDHFWBIRVRU-UHFFFAOYSA-N
XLogP4.71
TPSA99.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.92
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[1-[3-[3-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[3-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[3-[3-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (CID 25104321) is 1-[1-[3-[3-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[3-[3-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[3-[3-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one is CC1CCN(C(=O)CSc2cc(-c3nn(CCCN4CCC(N5CCCC5=O)CC4)c4c3CN(S(C)(=O)=O)CC4)ccc2C(F)(F)F)CC1.
What is the InChIKey of 1-[1-[3-[3-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is QAGZDHFWBIRVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47F3N6O4S2/c1-24-8-18-40(19-9-24)32(45)23-48-30-21-25(6-7-28(30)34(35,36)37)33-27-22-41(49(2,46)47)20-12-29(27)43(38-33)15-4-13-39-16-10-26(11-17-39)42-14-3-5-31(42)44/h6-7,21,24,26H,3-5,8-20,22-23H2,1-2H3.
What are the key properties of 1-[1-[3-[3-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
1-[1-[3-[3-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 724.92 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[3-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 25104321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).